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Receptor
PDB id Resolution Class Description Source Keywords
4QXR 2.37 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HSTING(S162A/G230I/Q266I) IN COMPLEX WI HOMO SAPIENS IMMUNE SYSTEM INNATE IMMUNITY CGAMP BINDING MEMBRANE
Ref.: BINDING-POCKET AND LID-REGION SUBSTITUTIONS RENDER STING SENSITIVE TO THE SPECIES-SPECIFIC DRUG DMXAA. CELL REP V. 8 1668 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:402;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
1YE A:401;
B:401;
Valid;
Valid;
none;
none;
Kd = 0.99 uM
282.291 C17 H14 O4 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6DXL 2.45 Å NON-ENZYME: OTHER LINKED AMIDOBENZIMIDAZOLE STING AGONIST HOMO SAPIENS AGONIST DNA-SENSOR CGAS TBK1 IMMUNE SYSTEM IMMUNE SYSTECOMPLEX
Ref.: DESIGN OF AMIDOBENZIMIDAZOLE STING RECEPTOR AGONIST SYSTEMIC ACTIVITY. NATURE V. 564 439 2018
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4LOI Kd = 2.5 uM 1YC C20 H24 N10 O13 P2 c1nc(c2c(n....
2 6DXG ic50 = 14 uM HGJ C23 H24 N6 O3 CCn1c(cc(n....
3 6DXL Kd = 1.6 nM HG4 C34 H38 N12 O4 CCn1c(cc(n....
4 4EMT Kd = 4.63 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
5 4QXO Kd = 3.12 uM 1YE C17 H14 O4 Cc1ccc2c(c....
6 4QXQ Kd = 1.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
7 4QXR Kd = 0.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
8 4LOH Kd = 5.3 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4EF4 Kd = 4.42 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 5BQX Kd = 1.6 uM 4UR C20 H24 N10 O13 P2 c1nc(c2c(n....
3 4KSY Kd = 3.79 nM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
4 4LOI Kd = 2.5 uM 1YC C20 H24 N10 O13 P2 c1nc(c2c(n....
5 6DXG ic50 = 14 uM HGJ C23 H24 N6 O3 CCn1c(cc(n....
6 6DXL Kd = 1.6 nM HG4 C34 H38 N12 O4 CCn1c(cc(n....
7 4EMT Kd = 4.63 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
8 4QXO Kd = 3.12 uM 1YE C17 H14 O4 Cc1ccc2c(c....
9 4QXQ Kd = 1.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
10 4QXR Kd = 0.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
11 4LOH Kd = 5.3 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
12 4KBY Ka = 5400000 M^-1 C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
13 4LOK Kd = 0.26 uM 1YD C20 H24 N10 O13 P2 c1nc(c2c(n....
14 4LOL Kd = 0.49 uM 1YE C17 H14 O4 Cc1ccc2c(c....
15 5GRM Kd = 0.12 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4EF4 Kd = 4.42 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
2 5BQX Kd = 1.6 uM 4UR C20 H24 N10 O13 P2 c1nc(c2c(n....
3 4KSY Kd = 3.79 nM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
4 4LOI Kd = 2.5 uM 1YC C20 H24 N10 O13 P2 c1nc(c2c(n....
5 6DXG ic50 = 14 uM HGJ C23 H24 N6 O3 CCn1c(cc(n....
6 6DXL Kd = 1.6 nM HG4 C34 H38 N12 O4 CCn1c(cc(n....
7 4EMT Kd = 4.63 uM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
8 4QXO Kd = 3.12 uM 1YE C17 H14 O4 Cc1ccc2c(c....
9 4QXQ Kd = 1.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
10 4QXR Kd = 0.99 uM 1YE C17 H14 O4 Cc1ccc2c(c....
11 4LOH Kd = 5.3 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
12 4KBY Ka = 5400000 M^-1 C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
13 4LOK Kd = 0.26 uM 1YD C20 H24 N10 O13 P2 c1nc(c2c(n....
14 4LOL Kd = 0.49 uM 1YE C17 H14 O4 Cc1ccc2c(c....
15 5CFM Kd = 50 nM 4BW C20 H24 N10 O13 P2 c1nc(c2c(n....
16 5CFQ Kd < 1 nM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
17 5CFL Kd = 15 nM C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
18 5CFP - C2E C20 H24 N10 O14 P2 c1nc2c(n1[....
19 5GRM Kd = 0.12 uM 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1YE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1YE 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6DXL; Ligand: HG4; Similar sites found with APoc: 28
This union binding pocket(no: 1) in the query (biounit: 6dxl.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 1VLT ASP None
2 1OW4 2AN None
3 1HBK MYR None
4 3UXM 0DN 1.57068
5 3OO6 GAL 3.14136
6 2WH8 II2 3.14136
7 4UCC ZKW 3.66492
8 5LX9 OLB 3.66492
9 5EEH P9P 3.66492
10 1BRW URA 4.71204
11 2HPL ASP ASP LEU TYR GLY 5
12 5V6F MAN BMA MAN 5.07246
13 4OGQ 7PH 5.2356
14 4IN9 SER TRP PHE PRO 5.42169
15 3G5N PB2 5.75916
16 1M48 FRG 6.01504
17 1J78 OLA 6.28272
18 6D5L FW7 6.28272
19 6D5H FV7 6.28272
20 6D59 FVJ 6.28272
21 1RM8 BAT 6.50888
22 3VPB GLU 7.14286
23 4YSX E23 7.32984
24 1DTL BEP 9.93789
25 4DDY DN6 11.5183
26 4IA6 EIC 12.0419
27 2D5X L35 15.6028
28 3KPE TM3 20.5128
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